N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide

C19H18N4O4 — CID 8874577

IUPACN,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1cccc(-c2noc(CN(C)C(=O)c3cccc([N+](=O)[O-])c3C)n2)c1
InChIInChI=1S/C19H18N4O4/c1-12-6-4-7-14(10-12)18-20-17(27-21-18)11-22(3)19(24)15-8-5-9-16(13(15)2)23(25)26/h4-10H,11H2,1-3H3
InChIKeyURBOSDVJJHNWRK-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.53
Rot. Bonds5

About N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide

N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 8874577) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID8874577
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1cccc(-c2noc(CN(C)C(=O)c3cccc([N+](=O)[O-])c3C)n2)c1
InChIInChI=1S/C19H18N4O4/c1-12-6-4-7-14(10-12)18-20-17(27-21-18)11-22(3)19(24)15-8-5-9-16(13(15)2)23(25)26/h4-10H,11H2,1-3H3
InChIKeyURBOSDVJJHNWRK-UHFFFAOYSA-N
XLogP3.53
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 6471652
N-cyclohexyl-2-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8874575
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
4-(methoxymethyl)-N,5-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-3-carboxamide
CID 50975170
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
4-methoxy-N-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 7677342
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
CID 8874592
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706341
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 3485886
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (CID 8874577) is N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is Cc1cccc(-c2noc(CN(C)C(=O)c3cccc([N+](=O)[O-])c3C)n2)c1.
What is the InChIKey of N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is URBOSDVJJHNWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-6-4-7-14(10-12)18-20-17(27-21-18)11-22(3)19(24)15-8-5-9-16(13(15)2)23(25)26/h4-10H,11H2,1-3H3.
What are the key properties of N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 366.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 8874577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).